About 6-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
6-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 118225981) has the molecular formula C22H25F3N8O4
and a molecular weight of 522.49 g/mol. Its IUPAC name is 6-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 6-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine |
|---|
| PubChem CID | 118225981 |
|---|
| Molecular Formula | C22H25F3N8O4 |
|---|
| Molecular Weight | 522.49 g/mol |
|---|
| Exact Mass | 522.20 |
|---|
| IUPAC Name | 6-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine |
|---|
| SMILES | [N-]=[N+]=NCCOCCOCCOCCn1cc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cn1 |
|---|
| InChI | InChI=1S/C22H25F3N8O4/c23-22(24,25)37-19-3-1-18(2-4-19)31-21-13-20(27-16-28-21)17-14-30-33(15-17)6-8-35-10-12-36-11-9-34-7-5-29-32-26/h1-4,13-16H,5-12H2,(H,27,28,31) |
|---|
| InChIKey | WCKSRTLYEJGMSZ-UHFFFAOYSA-N |
|---|
| XLogP | 4.34 |
|---|
| TPSA | 141.31 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 16 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 522.49 |
| LogP ≤ 5 | 4.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
|---|
Analyze 6-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 6-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 118225981) is 6-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is [N-]=[N+]=NCCOCCOCCOCCn1cc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cn1.
What is the InChIKey of 6-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The InChIKey is WCKSRTLYEJGMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N8O4/c23-22(24,25)37-19-3-1-18(2-4-19)31-21-13-20(27-16-28-21)17-14-30-33(15-17)6-8-35-10-12-36-11-9-34-7-5-29-32-26/h1-4,13-16H,5-12H2,(H,27,28,31).
What are the key properties of 6-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
6-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 522.49 g/mol, XLogP of 4.34, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 118225981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).